sodium 4-{[4-(ethylamino)-3-methylphenyl][(1E,4Z)-4-(ethyliminiumyl)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate

• ChemBase ID: 295709
• Molecular Formular: C25H27N2NaO6S2
• Molecular Mass: 538.61145
• Monoisotopic Mass: 538.12082288
• SMILES: CCNc1ccc(cc1C)/C(=C\1/C=C/C(=[NH+]/CC)/C(=C1)C)/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC/[NH+]=C\1/C=C/C(=C(\c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(c(c2)C)NCC)/C=C1C.[Na+]
• InChI: InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19+,27-23-
• InChIKey: VVLFAAMTGMGYBS-MAHBNPEESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-(ethylamino)-3-methylphenyl][(1E,4Z)-4-(ethyliminiumyl)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
• IUPAC Traditional name: sodium 4-{[4-(ethylamino)-3-methylphenyl][(1E,4Z)-4-(ethyliminio)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
• Synonyms: Acid blue 147; C.I. 42135; Xylenecyanol FF; 二甲苯苯胺

Database IDs

• CAS Number: 2650-17-1
• EC Number: 220-167-5
• MDL Number: MFCD00019481
• PubChem SID: 180681240
• PubChem CID: 2735209

CALCULATED PROPERTIES

• Polar Surface Area: 140.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: -2.6180563
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9865303
• LogD (pH = 7.4): 0.30429274
• Log P: 2.2276492
• Molar Refractivity: 160.3409 cm^3
• Polarizability: 53.538166 Å^3

PROPERTIES

Physical Property

• Melting Point: ca 295°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: dye content 70%